Research Interests
- Development of exchange-correlation functionals in density functional theory, e.g., local hybrid and locally range-separated hybrid functionals
- Relativistic density functional theory using exact two-component relativistic theory
- Development of efficient quantum chemistry codes, e.g., integral screening techniques in semi-numerical integration techniques
- Theoretical characterization of chemical systems based on calculated electronic and vibrational spectra
Curriculum Vitae
- since 03/2021: Research assistant (Postdoc) in the working group of Prof. Dr. Christoph Jacob at the Technische Universität Braunschweig (Germany)
- 12/2019 – 03/2021: Postdoc (visiting research fellow) in the working group of Prof. Dr. Martin Kaupp at the Technische Universität Berlin (Germany)
- 11/2017 – 11/2019: Postdoc in the working group of Prof. Dr. Hiromi Nakai at Waseda University (Tokyo, Japan)
- 12/2016 – 10/2017: Research assistant (Postdoc) in the working group of Prof. Dr. Martin Kaupp at the Technische Universität Berlin (Germany)
- 09/2012 – 11/2016: Doctoral studies at the Technische Universität Berlin (Germany) in the working group of Prof. Dr. Martin Kaupp with the topic 'Development of Local Hybrid Functionals for Time-Dependent Density Functional Theory'
- 10/2007 – 06/2012: Diploma studies in chemistry, Humboldt-Universität zu Berlin (Germany), Diploma thesis in the working group of Prof. Dr. Joachim Sauer with the topic 'Quantumchemical Studies of Cationic Iron Oxide Gasphase Clusters'
Scholarships and Awards
- 12/2019 – 11/2020: 'Feodor-Lynen Return Fellowship' of the Alexander von Humboldt Foundation
- 11/2017 – 11/2019: 'JSPS Postdoctoral Fellowship for Overseas Researchers (Standard)' of the Japan Society for the Promotion of Science (JSPS)
- 04/2013 – 03/2016: 'Elsa-Neumann Stipendium' (doctoral scholarship) of the state of Berlin (Germany)
14: Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
J. Chem. Phys. 154 (2021), 214101
Online Version
13: A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left-Right Correlation
Matthias Haasler, Toni M. Maier, Robin Grotjahn, Simon Gückel, Alexei V. Arbuznikov, Martin Kaupp
J. Chem. Theory Comput. 16 (2020), 5645–5657
Online Version
12: Relativistic local hybrid functionals and their impact on 1s core orbital energies
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
J. Chem. Phys. 152 (2020), 214103
Online Version
11: Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives
Jin Wen, Michał Turowski, Paul I. Dron, Jakub Chalupský, Robin Grotjahn, Toni M. Maier, Steven M. Fatur, Zdeněk Havlas, Justin C. Johnson, Martin Kaupp, Josef Michl
J. Phys. Chem. C 124 (2020), 60–69
Online Version
10: Local Hybrid Functionals: Theory, Implementation, and Performance of an Emerging New Tool in Quantum Chemistry and Beyond
Toni M. Maier, Alexei V. Arbuznikov, Martin Kaupp
WIREs Comput. Mol. Sci. 9 (2019), e1378
Online Version
9: Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
J. Chem. Theory Comput. 15 (2019), 4745–4763
Online Version
8: Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
J. Chem. Phys. 151 (2019), 174114
Online Version
7: Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals
Caspar J. Schattenberg, Toni M. Maier, Martin Kaupp
J. Chem. Theory Comput. 14 (2018), 5653–5672
Online Version
6: Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores
Robin Grotjahn, Toni M. Maier, Josef Michl, Martin Kaupp
J. Chem. Theory Comput. 13 (2017), 4984–4996
Online Version
5: Development of Local Hybrid Functionals for Time-Dependent Density Functional Theory
Toni M. Maier
Online Version
4: New approaches for the calibration of exchange-energy densities in local hybrid functionals
Toni M. Maier, Matthias Haasler, Alexei V. Arbuznikov, Martin Kaupp
Phys. Chem. Chem. Phys. 18 (2016), 21133–21144
Online Version
3: Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies
Toni M. Maier, Hilke Bahmann, Alexei V. Arbuznikov, Martin Kaupp
J. Chem. Phys. 144 (2016), 074106
Online Version
2: Efficient Semi-Numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory
Toni M. Maier, Hilke Bahmann, Martin Kaupp
J. Chem. Theory Comput. 11 (2015), 4226–4237
Online Version
1: The vibrational spectrum of FeO2+ isomers—Theoretical benchmark and experiment
Toni M. Maier, A. Daniel Boese, Joachim Sauer, Torsten Wende, Matias Fagiani, Knut R. Asmis
J. Chem. Phys. 140 (2014), 204315
Online Version
